仪器掩蔽研发动态

回顾过去各国工业化的发展历程,引发了环境污染的大问题。其中化学工业是始作俑者,这是无法回避的事实,值得令人作深刻的反思。因此,1999年联合王国皇家化学会创办了《绿色化学》双月刊刊物,积极提倡无环境污染的化学工艺,不遗余力地报道这方法的研究成果。所谓“绿色化学(green chemistry)”J．H．Clark曾在国际纯粹化学与应用化学联合会的机关刊物上撰文,     

光催化研究与发展的文献计量分析

对ＣＡ１９６１－１９９６年期间卷双期号期刊中收录的与光催化有关的各种文献进行了详细的统计,结果表明,光催化研究正处于快速的发展期,以消除环境污染为目的应用研究是该快速发展期中的主题,日本,美国,俄罗斯和中国发表文献量居世界前４位。     

Quality assurance in research: incorporating ISO9001:2000 into a GMP quality management system in a pharmaceutical R+D+I center

There is currently no universal or standardized quality system for the recognition of excellence of a research center. Knowledge and competence may not be enough in the current rapidly changing world in which high productivity and continuous improvement are essential. The purpose of this study was to assess the impacts of implementing the ISO9001:2000:2000 standard in an academic research center dedicated to R+D+I (research, development and innovation) in the pharmaceutical industry. The article describes the stages we followed to implement the ISO9001:2000 system, which was achieved by integrating it into the previous regulatory system of GMP (Good Manufacturing Practices). As a result of implementing ISO9001:2000, the center has seen distinct improvements, such as fewer errors in project documentation, improved assessment of customer satisfaction, and the effective implementation of periodic plans, e.g., in calibration, preventive maintenance, and investments. Overall, ISO9001:2000 implementation has been beneficial for the organization and could be applied to other research centers.     

An integrated approach to three-dimensional information management with MACCS-3D

In the past decade, the scientific community has realized the value of three-dimensional (3D) structural information and '3D searching' has started to become an important new methodology for computer-aided drug design. During this time, molecular modeling information generated from various sources has proliferated due to the growing availability of software and hardware and the increasing use of crystallographic and spectroscopic techniques. This information needs to be organized to allow for its effective storage and retrieval. This paper presents an approach to address this problem with a recently introduced program, MACCS-3D. In particular, this approach utilizes MACCS-3D's capability of handling data specific for atoms and atom pairs. With this software, various biological, computational, and spectroscopic data can be merged, allowing scientists from different disciplines to access and use this information more efficiently.     

A gas chromatographic flow method for preconcentration and determination of vitamins D2 and D3 in pharmaceutical preparations

Summary A continuous-flow method that combines on-line preconcentration and isolation with gas chromatography for the direct determination of vitamins D₂ and D₃ in oily solutions is reported. A silica gel column permits preconcentration and isolation of analytes from the vitamin D matrix, although some triglyceride (ca. 25%) is also retained. To overcome problems associated with the low volatility of triglycerides, their retained fraction is further transesterified with potassium methylate to fatty acid methyl esters after elution. The proposed method was applied to the determination of vitamin D in pharmaceutical preparations.     

A D3R prospective evaluation of machine learning for protein-ligand scoring

We assess the performance of several machine learning-based scoring methods at protein-ligand pose prediction, virtual screening, and binding affinity prediction. The methods and the manner in which they were trained make them sufficiently diverse to evaluate the utility of various strategies for training set curation and binding pose generation, but they share a novel approach to classification in the context of protein-ligand scoring. Rather than explicitly using structural data such as affinity values or information extracted from crystal binding poses for training, we instead exploit the abundance of data available from high-throughput screening to approach the problem as one of discriminating binders from non-binders. We evaluate the performance of our various scoring methods in the 2015 D3R Grand Challenge and find that although the merits of some features of our approach remain inconclusive, our scoring methods performed comparably to a state-of-the-art scoring function that was fit to binding affinity data.     

强化无机及分析化学实验室管理工作的实践

介绍了南京林业大学化学基础教学实验中心无机及分析化学实验室强化管理工作的若干经验。实践表明,实验室的管理逐步走向了规范化、科学化,有利于更好地服务于实验教学,顺利完成各项实验教学任务。     

氮化硼催化低碳烷烃氧化脱氢的活性起源探讨（英文）

页岩气的急速开采推动了以天然气替代石油的资源革命.除主组分甲烷外,天然气、页岩气中还包含大量乙烷、丙烷等低碳烷烃资源,将这些储量丰富的碳资源直接转化为烯烃等基础化学品有望革新以原油为基础的化学工业.现有烷烃催化脱氢制烯烃工艺中,直接脱氢过程吸热、热力学受限,且存在催化剂迅速失活的难题;而氧化脱氢是放热过程、无平衡限制,也无积碳等引发催化剂失活的问题,有利于提高反应效率、降低能耗,代表了更为高效和经济的新路线.但作为一个热力学爬坡过程,目前金属氧化物催化剂上烯烃产物很容易深度氧化到CO_2,选择性仍有待提高.非金属氮化硼能够有效活化低碳烷烃中的C-H键,促进烷烃氧化脱氢,并能够有效抑制深度氧化产物的生成,解决低碳烷烃临氧脱氢过程中产物易深度氧化的固有难题.本文综述了近期氮化硼在乙烷、丙烷、丁烷等低碳烷烃氧化脱氢制烯烃反应中的研究进展.以丙烷氧化脱氢为例,通过比较文献报道的几种氮化硼材料的氧化脱氢性能,发现羟基化氮化硼显示了最高的烯烃选择性和时空收率,以20.6%的丙烷转化率为基准,烯烃选择性超过90%,而时空收率可达6.8 golefin gcat~(-1) h~(-1).在此基础上,本文重点讨论了对于氮化硼材料催化活性起源的认识.主要实验事实和结论包括:氮化硼自身几乎没有氧化脱氢活性,而在烷烃氧化脱氢反应条件下存在活性诱导期;活性诱导期伴随着氮化硼边沿氧官能团化过程;氮化硼边沿B-O官能团没有脱氢活性,而B-OH官能团参与了氧化脱氢过程,辅助分子氧引发低碳烷烃脱氢反应;分子氧在羟基氮化硼边沿解离活化,反应过程中与边沿结构氧存在动态交换;氮化硼边沿羟基化定向合成过程可显著增强氧化脱氢反应活性.氮化硼作为一类新型烷烃氧化脱氢催化剂,目前正处于研究的初始阶段.因此,本文最后总结了一些关于氮化硼烷烃脱氢催化体系仍需深入研究的科学问题.     

D301R树脂吸附-解吸钼的行为研究

对D301R型阴离子交换树脂吸附-解吸钼的条件进行了研究，采用静态法试验了pH值、钼的浓度等因素对该树脂吸附钼的影响；采用动态法讨论了该树脂对钼的饱和吸附量、解吸剂及其浓度对解吸钼的影响。结果表明在pH2．5，钼的浓度为20g/L时吸附效果最好，树脂对钼的饱和吸附量为1020mg／g，而采用150g/L NaOH溶液解吸钼效果最佳。     

Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets

The D3R Grand Challenge 2015 was focused on two protein targets: Heat Shock Protein 90 (HSP90) and Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4). We used a protocol involving a preliminary analysis of the available data in PDB and PubChem BioAssay, and then a docking/scoring step using more computationally demanding parameters that were required to provide more reliable predictions. We could evidence that different docking software and scoring functions can behave differently on individual ligand datasets, and that the flexibility of specific binding site residues is a crucial element to provide good predictions.